wien2k:scf計算
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wien2k:scf計算 [2019/01/26 02:06] koudai [k点数の変更] |
wien2k:scf計算 [2019/02/13 15:20] koudai [makestruct_lapwを使う方法] |
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| - | init.structというファイルができます（この他にもいろいろできますが、今は無視）ので、適当な名前に変更しておきます。 | + | init.structというファイルを (プロジェクト名).struct |
| < | < | ||
| Line 175: | Line 175: | ||
| < | < | ||
| - | $ run_lapw -ec 0.0001 -cc 0.0001 -i 100 | + | $ run_lapw -ec 0.00001 -cc 0.0001 -i 100 |
| </ | </ | ||
| Line 216: | Line 216: | ||
| < | < | ||
| $ rm *.broyd* | $ rm *.broyd* | ||
| - | $ run_lapw -ec 0.0001 -cc 0.0001 | + | $ run_lapw -ec 0.00001 -cc 0.0001 |
| </ | </ | ||
wien2k/scf計算.txt · Last modified: 2023/04/23 19:47 by koudai
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